#!/usr/bin/env python
#    prop_lresc
#    -------------
#    Molecule:         FH
#    Wave Function:    HF
#    Test Purpose:     LRESC correction to Fluorine Shielding constant

import os
import sys

sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
from runtest_dalton import Filter, TestRun

test = TestRun(__file__, sys.argv)

f = Filter()

f.add(from_string = 'Atoms and basis sets',
      num_lines = 15,
      rel_tolerance = 1.0e-2)

f.add(from_string = 'Cartesian Coordinates',
      num_lines = 7,
      rel_tolerance = 1.0e-8)

#f.add(string = 'LRESC Corrections for Shielding',
#      rel_tolerance = 1.0e-7)
f.add(string = 'Selected Atom ',
      rel_tolerance = 1.0e-7)
f.add(string = 'Atom coordinates :',
      rel_tolerance = 1.0e-7)

f.add(from_string = '   Paramagnetic Corrections',
      num_lines = 22,
      abs_tolerance = 1.0e-4)

f.add(from_string = '   Diamagnetic Corrections',
      num_lines = 21,
      rel_tolerance = 1.0e-8)




test.run(['prop_lresc.dal'], ['HF_intgrl.mol'], f={'out': f})

sys.exit(test.return_code)
